Materials Data on Na2ZnPO12 by Materials Project

doi:10.17188/1654412

Title: Materials Data on Na2ZnPO12 by Materials Project

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Abstract

Na2ZnPO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213586

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Na2ZnPO12; Na-O-P-Zn

OSTI Identifier:: 1654412

DOI:: https://doi.org/10.17188/1654412

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                    The Materials Project. Materials Data on Na2ZnPO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654412.

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                    The Materials Project. Materials Data on Na2ZnPO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654412

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                    The Materials Project. 2020.  
"Materials Data on Na2ZnPO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654412.  https://www.osti.gov/servlets/purl/1654412. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1654412,

  title        = {Materials Data on Na2ZnPO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2ZnPO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Zn atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom.},

  doi          = {10.17188/1654412},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1654412

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